(3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid

C21H33N3O9S — CID 118461655

IUPAC(3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid
SMILESCSCCCCCCN(CCNC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C21H33N3O9S/c1-14-17(33-21(30)32-14)13-31-20(29)24(9-6-4-5-7-11-34-3)10-8-22-19(28)16(12-18(26)27)23-15(2)25/h16H,4-13H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyOTMOSGCUBWYHTQ-INIZCTEOSA-N
MW503.57 g/mol
LogP1.50
Rot. Bonds16

About (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid (PubChem CID 118461655) has the molecular formula C21H33N3O9S and a molecular weight of 503.57 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid
PubChem CID118461655
Molecular FormulaC21H33N3O9S
Molecular Weight503.57 g/mol
Exact Mass503.19
IUPAC Name(3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid
SMILESCSCCCCCCN(CCNC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C21H33N3O9S/c1-14-17(33-21(30)32-14)13-31-20(29)24(9-6-4-5-7-11-34-3)10-8-22-19(28)16(12-18(26)27)23-15(2)25/h16H,4-13H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyOTMOSGCUBWYHTQ-INIZCTEOSA-N
XLogP1.50
TPSA168.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid (CID 118461655) is (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid is CSCCCCCCN(CCNC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is OTMOSGCUBWYHTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33N3O9S/c1-14-17(33-21(30)32-14)13-31-20(29)24(9-6-4-5-7-11-34-3)10-8-22-19(28)16(12-18(26)27)23-15(2)25/h16H,4-13H2,1-3H3,(H,22,28)(H,23,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 503.57 g/mol, XLogP of 1.50, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl-(6-methylsulfanylhexyl)amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 118461655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).